Two different potentials, the modified TraPPE-UA model of Fischer, J. [ 2008, 112, 2388-2398] and the modified general AMBER force-field (GAFF) model of Barbosa, N. S. V. [ 2017, 23, 194]are tested for a variety of temperature-dependent properties for neat and aqueous solutions for small poly(oxyethylene) (PEO) oligomers and larger polymers. A set of charges for PEO of arbitrary size is adapted for the modified GAFF model. Both models accurately reproduce experimental properties, but we find that the modified TraPPE-UA model is more accurate.
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| http://dx.doi.org/10.1021/acs.jctc.0c00871 | DOI Listing |
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